6-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 760092
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C19H25N3OS/c1-2-3-7-17-13-18(23)21-19(20-17)16-6-4-5-15(12-16)14-22-8-10-24-11-9-22/h4-6,12-13H,2-3,7-11,14H2,1H3,(H,20,21,23)
• InChIKey: MMQDKIPEMWKABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.094764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9632203
• LogD (pH = 7.4): 2.691124
• Log P: 3.0090024
• 摩尔折射率: 103.4681 cm^3
• 极化性: 39.0817 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6